Molecule card · MolClass #150684

CCOC(=O)CC1C(OC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(NC(=O)CC(C)C)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1

CCOC(=O)CC1C(OC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(NC(=O)CC(C)C)c2cc(OCCCO)ccc2N1C(…: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

0 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 150684
InChIKey: BZZUGJXKCZIRMK-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1C(NC(=O)CC(C)C)C2=CC(OCCCO)=CC=C2N(C(=O)C=3C=CC=CC3)C1CC(=O)OCC)C4=CC=C(C=C4)C(=O)C=5C=CC=CC5
Standard InChI: InChI=1S/C42H44N2O9/c1-4-51-37(47)26-35-40(53-42(50)31-18-16-29(17-19-31)39(48)28-12-7-5-8-13-28)38(43-36(46)24-27(2)3)33-25-32(52-23-11-22-45)20-21-34(33)44(35)41(49)30-14-9-6-10-15-30/h5-10,12-21,25,27,35,38,40,45H,4,11,22-24,26H2,1-3H3,(H,43,46)
Stored Murcko scaffold: O([CH]c1ccc(cc1)[CH]c2ccccc2)C3Cc4ccccc4N([CH]c5ccccc5)C3

Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 2; CDK 2.12 · 2026-09-25
Rotatable bonds: 19; CDK 2.12 · 2026-09-25
Topological polar surface area: 148.54 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 720.808 g/mol; CDK 2.12 · 2026-09-25
XLogP: 6.98; CDK 2.12 · 2026-09-25

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 93.7%
Applicability domain: In domain
Scaffold similarity: 56.3%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.4%
Applicability domain: In domain
Scaffold similarity: 61.2%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 77.5%
Applicability domain: Outside domain
Scaffold similarity: 42.9%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 85.3%
Applicability domain: Outside domain
Scaffold similarity: 47.1%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 41.9%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.8%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.2%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 90.5%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 69.0%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 83.5%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-09-25

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.7%

Recorded 2026-09-25

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app+

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 30.0%

Recorded 2026-09-25

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Proliferation

Model confidence: 61.8%
Applicability domain: Outside domain
Scaffold similarity: 45.7%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.